N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide

C13H18N4O3 — CID 47470181

IUPACN-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H18N4O3/c1-14-13(18)9-2-4-10(5-3-9)16-12-7-6-11(8-15-12)17(19)20/h6-10H,2-5H2,1H3,(H,14,18)(H,15,16)
InChIKeyAEEXDBWIHJYFPC-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.71
Rot. Bonds4

About N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide

N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide (PubChem CID 47470181) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide
PubChem CID47470181
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC NameN-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C13H18N4O3/c1-14-13(18)9-2-4-10(5-3-9)16-12-7-6-11(8-15-12)17(19)20/h6-10H,2-5H2,1H3,(H,14,18)(H,15,16)
InChIKeyAEEXDBWIHJYFPC-UHFFFAOYSA-N
XLogP1.71
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(5-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591359
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003
N-(5-nitro-2-pyridinyl)cyclohexanecarboxamide
CID 2931199
N-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxamide
CID 24567424
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
CID 113336591
N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine
CID 113244226
N-(2-methylcyclopropyl)-5-nitropyridin-2-amine
CID 62397740
tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;5-nitro-N-piperidin-1-ium-4-ylpyridin-2-amine;chloride;hydrochloride
CID 159517024
2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
CID 120704609
5-nitro-N-(1-propylsulfonylpiperidin-4-yl)pyridin-2-amine
CID 47053949
(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 95901077

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide (CID 47470181) is N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide is CNC(=O)C1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide?
The InChIKey is AEEXDBWIHJYFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-14-13(18)9-2-4-10(5-3-9)16-12-7-6-11(8-15-12)17(19)20/h6-10H,2-5H2,1H3,(H,14,18)(H,15,16).
What are the key properties of N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide?
N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(5-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 47470181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).